Publikationen von Ahmet Altun

Zeitschriftenartikel (18)

2021
Zeitschriftenartikel
Altun, A.; Ghosh, S.; Riplinger, C.; Neese, F.; Bistoni, G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A 2021, 125, 9932–9939.
Zeitschriftenartikel
Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G. Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science 2021, 12, 12785–12793.
Zeitschriftenartikel
Altun, A.; Izsák, R.; Bistoni, G. Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry 2021, 121.
2020
Zeitschriftenartikel
Altun, A.; Neese, F.; Bistoni, G. Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 2020, 16, 6142–6149.
2019
Zeitschriftenartikel
Altun, A.; Neese, F.; Bistoni, G. HFLD: A Non-empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation 2019, 15, 5894–5907.
Zeitschriftenartikel
Altun, A.; Saitow, M.; Neese, F.; Bistoni, G. Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2019, 15, 1616–1632.
Zeitschriftenartikel
Altun, A.; Neese, F.; Bistoni, G. Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation 2019, 15, 215–228.
2018
Zeitschriftenartikel
Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M. London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. Chemistry – A European Journal 2018, 24, 18922–18932.
Zeitschriftenartikel
Altun, A.; Neese, F.; Bistoni, G. Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry 2018, 14, 919–929.
2011
Zeitschriftenartikel
Kumar, D.; Altun, A.; Shaik, S.; Thiel, W. Water as biocatalyst in cytochrome P450. Faraday Discussions 2011, 148, 373–383.
2008
Zeitschriftenartikel
Altun, A.; Kumar, D.; Neese, F.; Thiel, W. Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam. The Journal of Physical Chemistry A 2008, 112, 12904–12910.
2007
Zeitschriftenartikel
Altun, A.; Shaik, S.; Thiel, W. What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediates. Journal of the American Chemical Society 2007, 129, 8978–8987.
Zeitschriftenartikel
Zheng, J. J.; Altun, A.; Thiel, W. Common system setup for the entire catalytic cycle of cytochrome P450cam in quantum mechanical/molecular mechanical studies. Journal of Computational Chemistry 2007, 28, 2147–2158.
2006
Zeitschriftenartikel
Altun, A.; Guallar, V.; Friesner, R. A.; Shaik, S.; Thiel, W. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: A QM/MM study. Journal of the American Chemical Society 2006, 128, 3924–3925.
Zeitschriftenartikel
Altun, A.; Shaik, S.; Thiel, W. Systematic QM/MM investigation of factors that affect the cytochrome P450cam-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry 2006, 27, 1324–1337.
2005
Zeitschriftenartikel
Altun, A.; Thiel, W. Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450 cam complexes. Journal of Physical Chemistry B 2005, 109, 1268–1280.
Zeitschriftenartikel
Derat, E.; Cohen, S.; Shaik, S.; Altun, A.; Thiel, W. Principal active species of horseradish peroxidase, compound I: A hybrid quantum mechanical/molecular mechanical study. Journal of the American Chemical Society 2005, 127, 13611–13621.
Zeitschriftenartikel
Shaik, S.; Kumar, D.; de Visser, S. P.; Altun, A.; Thiel, W. Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chemical Reviews 2005, 105, 2279–2328.

Sonstige (1)

2018
Sonstige
Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M. Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes (Chem. Eur. J. 71/2018). Chemistry – A European Journal. Wiley-VCH: Weinheim Dezember 17, 2018, S 18817–18817.
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